N-[(1S)-1-(3-chlorophenyl)ethyl]-4-methylpentan-1-amine

C14H22ClN — CID 83155903

IUPACN-[(1S)-1-(3-chlorophenyl)ethyl]-4-methylpentan-1-amine
SMILESCC(C)CCCN[C@@H](C)c1cccc(Cl)c1
InChIInChI=1S/C14H22ClN/c1-11(2)6-5-9-16-12(3)13-7-4-8-14(15)10-13/h4,7-8,10-12,16H,5-6,9H2,1-3H3/t12-/m0/s1
InChIKeyNEHVOVAMTCNMTJ-LBPRGKRZSA-N
MW239.79 g/mol
LogP4.43
Rot. Bonds6

About N-[(1S)-1-(3-chlorophenyl)ethyl]-4-methylpentan-1-amine

N-[(1S)-1-(3-chlorophenyl)ethyl]-4-methylpentan-1-amine (PubChem CID 83155903) has the molecular formula C14H22ClN and a molecular weight of 239.79 g/mol. Its IUPAC name is N-[(1S)-1-(3-chlorophenyl)ethyl]-4-methylpentan-1-amine.

Molecular Properties

Compound NameN-[(1S)-1-(3-chlorophenyl)ethyl]-4-methylpentan-1-amine
PubChem CID83155903
Molecular FormulaC14H22ClN
Molecular Weight239.79 g/mol
Exact Mass239.14
IUPAC NameN-[(1S)-1-(3-chlorophenyl)ethyl]-4-methylpentan-1-amine
SMILESCC(C)CCCN[C@@H](C)c1cccc(Cl)c1
InChIInChI=1S/C14H22ClN/c1-11(2)6-5-9-16-12(3)13-7-4-8-14(15)10-13/h4,7-8,10-12,16H,5-6,9H2,1-3H3/t12-/m0/s1
InChIKeyNEHVOVAMTCNMTJ-LBPRGKRZSA-N
XLogP4.43
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.79
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[[(1S)-1-(3-chlorophenyl)ethyl]amino]propan-1-ol
CID 28715339
N-[(1R)-1-(3-fluorophenyl)ethyl]-4-methylpentan-1-amine
CID 83155543
N-[1-(3-chlorophenyl)ethyl]-3-ethylsulfanylpropan-1-amine
CID 115899474
N-[1-(3-chlorophenyl)ethyl]-3-phenylbutan-1-amine
CID 63420298
N-[(1S)-1-(3-chlorophenyl)ethyl]-3-phenylbutan-1-amine
CID 81366439
4-[[(1R)-1-(3-chlorophenyl)ethyl]amino]butanoic acid
CID 81372584
N-[(1S)-1-(3-chlorophenyl)ethyl]-3-methylsulfonylpropan-1-amine
CID 81372354
N-[1-(3,4-dichlorophenyl)ethyl]-5-methylhexan-1-amine
CID 113287377
N-[(1S)-1-(3-chlorophenyl)ethyl]-3,3-dimethylbutan-1-amine
CID 81366429
N-[(1R)-1-(3-chlorophenyl)ethyl]-N',N'-dimethylethane-1,2-diamine
CID 30071409
N-[1-(3-chlorophenyl)ethyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 43203896
N-[(1S)-1-(3-chlorophenyl)ethyl]-3-(2-methoxyethoxy)propan-1-amine
CID 28721510

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-chlorophenyl)ethyl]-4-methylpentan-1-amine?
The IUPAC name of N-[(1S)-1-(3-chlorophenyl)ethyl]-4-methylpentan-1-amine (CID 83155903) is N-[(1S)-1-(3-chlorophenyl)ethyl]-4-methylpentan-1-amine.
What is the SMILES notation for N-[(1S)-1-(3-chlorophenyl)ethyl]-4-methylpentan-1-amine?
The canonical SMILES for N-[(1S)-1-(3-chlorophenyl)ethyl]-4-methylpentan-1-amine is CC(C)CCCN[C@@H](C)c1cccc(Cl)c1.
What is the InChIKey of N-[(1S)-1-(3-chlorophenyl)ethyl]-4-methylpentan-1-amine?
The InChIKey is NEHVOVAMTCNMTJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H22ClN/c1-11(2)6-5-9-16-12(3)13-7-4-8-14(15)10-13/h4,7-8,10-12,16H,5-6,9H2,1-3H3/t12-/m0/s1.
What are the key properties of N-[(1S)-1-(3-chlorophenyl)ethyl]-4-methylpentan-1-amine?
N-[(1S)-1-(3-chlorophenyl)ethyl]-4-methylpentan-1-amine has a molecular weight of 239.79 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-chlorophenyl)ethyl]-4-methylpentan-1-amine is sourced from PubChem (CID 83155903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).